N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-benzothiophene-5-carboxamide

• ChemBase编号: 354613
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: C(=O)(c1cc2c(scc2)cc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H22N2O2S/c20-12-13-2-1-7-19(11-13)8-6-18-17(21)15-3-4-16-14(10-15)5-9-22-16/h3-5,9-10,13,20H,1-2,6-8,11-12H2,(H,18,21)
• InChIKey: GYVFJSKAWPJUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-1-benzothiophene-5-carboxamide
• 别名: N-{2-[3-(hydroxymethyl)-1-piperidinyl]ethyl}-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.818509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7748589
• LogD (pH = 7.4): 0.9957565
• Log P: 1.7624485
• 摩尔折射率: 89.8358 cm^3
• 极化性: 35.472626 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.81
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5